5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one

C37H64O7 — CID 131751150

IUPAC5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12-
InChIKeyMEZMFFSHBLPWKU-SEYXRHQNSA-N
MW620.91 g/mol
LogP8.11
Rot. Bonds27

About 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one

5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 131751150) has the molecular formula C37H64O7 and a molecular weight of 620.91 g/mol. Its IUPAC name is 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound Name5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID131751150
Molecular FormulaC37H64O7
Molecular Weight620.91 g/mol
Exact Mass620.47
IUPAC Name5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12-
InChIKeyMEZMFFSHBLPWKU-SEYXRHQNSA-N
XLogP8.11
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.91
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ionomycin
CID 6912226
(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid
CID 86302506
(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid
CID 86302507
(5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one
CID 102130906
Debilisone C
CID 46919582
Debilisone D
CID 46919583
Debilisone E
CID 46919678
Debilisone F
CID 46919679
(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-[(2S,5S)-5-[(5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid
CID 12967103
(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxodocosa-10,16-dienoate
CID 16759612
Communiol H
CID 11435791
Mosinone A
CID 44559057

Frequently Asked Questions

What is the IUPAC name of 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
The IUPAC name of 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one (CID 131751150) is 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
The canonical SMILES for 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one is CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O1.
What is the InChIKey of 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
The InChIKey is MEZMFFSHBLPWKU-SEYXRHQNSA-N. The full InChI is InChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12-.
What are the key properties of 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 620.91 g/mol, XLogP of 8.11, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 131751150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).